phenyl N-[N-[3-(4-fluorophenyl)-3-pyridin-2-ylpropyl]-N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]carbamate

C28H29FN6O2 — CID 15616792

IUPACphenyl N-[N-[3-(4-fluorophenyl)-3-pyridin-2-ylpropyl]-N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]carbamate
SMILESO=C(N/C(=N\CCCc1cnc[nH]1)NCCC(c1ccc(F)cc1)c1ccccn1)Oc1ccccc1
InChIInChI=1S/C28H29FN6O2/c29-22-13-11-21(12-14-22)25(26-10-4-5-16-31-26)15-18-33-27(32-17-6-7-23-19-30-20-34-23)35-28(36)37-24-8-2-1-3-9-24/h1-5,8-14,16,19-20,25H,6-7,15,17-18H2,(H,30,34)(H2,32,33,35,36)
InChIKeyZJBRVRANNHWTBD-UHFFFAOYSA-N
MW500.58 g/mol
LogP4.83
Rot. Bonds10

About phenyl N-[N-[3-(4-fluorophenyl)-3-pyridin-2-ylpropyl]-N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]carbamate

phenyl N-[N-[3-(4-fluorophenyl)-3-pyridin-2-ylpropyl]-N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]carbamate (PubChem CID 15616792) has the molecular formula C28H29FN6O2 and a molecular weight of 500.58 g/mol. Its IUPAC name is phenyl N-[N-[3-(4-fluorophenyl)-3-pyridin-2-ylpropyl]-N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]carbamate.

Molecular Properties

Compound Namephenyl N-[N-[3-(4-fluorophenyl)-3-pyridin-2-ylpropyl]-N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]carbamate
PubChem CID15616792
Molecular FormulaC28H29FN6O2
Molecular Weight500.58 g/mol
Exact Mass500.23
IUPAC Namephenyl N-[N-[3-(4-fluorophenyl)-3-pyridin-2-ylpropyl]-N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]carbamate
SMILESO=C(N/C(=N\CCCc1cnc[nH]1)NCCC(c1ccc(F)cc1)c1ccccn1)Oc1ccccc1
InChIInChI=1S/C28H29FN6O2/c29-22-13-11-21(12-14-22)25(26-10-4-5-16-31-26)15-18-33-27(32-17-6-7-23-19-30-20-34-23)35-28(36)37-24-8-2-1-3-9-24/h1-5,8-14,16,19-20,25H,6-7,15,17-18H2,(H,30,34)(H2,32,33,35,36)
InChIKeyZJBRVRANNHWTBD-UHFFFAOYSA-N
XLogP4.83
TPSA104.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.58
LogP ≤ 54.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of phenyl N-[N-[3-(4-fluorophenyl)-3-pyridin-2-ylpropyl]-N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]carbamate?
The IUPAC name of phenyl N-[N-[3-(4-fluorophenyl)-3-pyridin-2-ylpropyl]-N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]carbamate (CID 15616792) is phenyl N-[N-[3-(4-fluorophenyl)-3-pyridin-2-ylpropyl]-N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]carbamate.
What is the SMILES notation for phenyl N-[N-[3-(4-fluorophenyl)-3-pyridin-2-ylpropyl]-N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]carbamate?
The canonical SMILES for phenyl N-[N-[3-(4-fluorophenyl)-3-pyridin-2-ylpropyl]-N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]carbamate is O=C(N/C(=N\CCCc1cnc[nH]1)NCCC(c1ccc(F)cc1)c1ccccn1)Oc1ccccc1.
What is the InChIKey of phenyl N-[N-[3-(4-fluorophenyl)-3-pyridin-2-ylpropyl]-N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]carbamate?
The InChIKey is ZJBRVRANNHWTBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN6O2/c29-22-13-11-21(12-14-22)25(26-10-4-5-16-31-26)15-18-33-27(32-17-6-7-23-19-30-20-34-23)35-28(36)37-24-8-2-1-3-9-24/h1-5,8-14,16,19-20,25H,6-7,15,17-18H2,(H,30,34)(H2,32,33,35,36).
What are the key properties of phenyl N-[N-[3-(4-fluorophenyl)-3-pyridin-2-ylpropyl]-N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]carbamate?
phenyl N-[N-[3-(4-fluorophenyl)-3-pyridin-2-ylpropyl]-N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]carbamate has a molecular weight of 500.58 g/mol, XLogP of 4.83, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl N-[N-[3-(4-fluorophenyl)-3-pyridin-2-ylpropyl]-N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]carbamate is sourced from PubChem (CID 15616792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).